LAMMPS (18 Feb 2013)
Processor partition = 2
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
#   mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd

#log             none

units           metal

atom_style      atomic
atom_modify     map array
boundary        p p p
atom_modify	sort 0 0.0

# temperature

variable t equal 1800.0

# coordination number cutoff

variable r equal 2.835

# minimization parameters

variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1

# diamond unit cell

variable a equal 5.431
lattice         custom $a                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
lattice         custom 5.4310000000000000497                               a1 1.0 0.0 0.0                          a2 0.0 1.0 0.0                          a3 0.0 0.0 1.0                          basis 0.0 0.0 0.0                       basis 0.0 0.5 0.5                       basis 0.5 0.0 0.5                       basis 0.5 0.5 0.0                       basis 0.25 0.25 0.25                    basis 0.25 0.75 0.75                    basis 0.75 0.25 0.75                    basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431

region          myreg block     0 4                                 0 4                                 0 4
create_box      1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region myreg
Created 512 atoms

mass            1       28.06

group Si type 1
512 atoms in group Si

velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian

# make a vacancy

group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511

pair_style      sw
pair_coeff * * Si.sw Si

thermo          10

fix             1 all nvt temp $t $t 0.1
fix             1 all nvt temp 1800 $t 0.1
fix             1 all nvt temp 1800 1800 0.1

timestep        1.0e-3
neighbor        1.0 bin
neigh_modify    every 1 delay 10 check yes

# equilibrate

run             100
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1802.5039    -2211.666            0   -2092.8401    12351.692 
      10    996.01982   -2158.3093            0    -2092.649    14285.475 
      20    590.09928   -2131.1531            0   -2092.2521    12113.964 
      30      1033.01   -2159.2522            0   -2091.1534    6860.4116 
      40    724.76581    -2137.281            0   -2089.5025    5999.4372 
      50    489.66604   -2120.8082            0   -2088.5281    6403.4234 
      60    960.70653   -2150.7394            0    -2087.407     5687.324 
      70    908.41498   -2145.7665            0   -2085.8813    8220.9655 
      80    796.82286   -2137.1227            0   -2084.5941    11307.153 
      90    1245.9045   -2164.9841            0   -2082.8507    11282.071 
     100    1083.0647   -2152.0805            0    -2080.682    12015.018 
Loop time of 0.200207 on 1 procs for 100 steps with 511 atoms

Pair  time (%) = 0.196045 (97.9214)
Neigh time (%) = 0.00137591 (0.687246)
Comm  time (%) = 0.000874281 (0.436689)
Outpt time (%) = 6.96182e-05 (0.0347731)
Other time (%) = 0.00184178 (0.91994)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0

# only output atoms near vacancy

compute coord all coord/atom $r
compute coord all coord/atom 2.8349999999999999645

#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4

compute  patom all pe/atom
compute  pe all reduce sum c_patom
compute  satom all stress/atom
compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)

thermo_style custom step temp pe c_pe press v_press

compute         1 all event/displace 0.5

prd  2000 100 10 10 100 1 54985 temp $t      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd  2000 100 10 10 100 1 54985 temp 1800      min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1083.0647   -2211.0684   -2211.0684    7372.2593   -7372.2593 
     119    1083.0647   -2211.6557   -2211.6557    7411.1722   -7411.1722 
Loop time of 0.0556271 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1083.0647   -2152.0805   -2152.0805    12015.018   -12015.018 
     110    1453.0014   -2126.4815   -2126.4815    17039.938   -17039.938 
     120    1712.5747   -2118.2811   -2118.2811    19245.699   -19245.699 
     130    1816.1055   -2117.2078   -2117.2078    19172.109   -19172.109 
     140    1741.5479   -2111.5113   -2111.5113    18643.317   -18643.317 
     150    1779.1262   -2108.4242   -2108.4242    18055.809   -18055.809 
     160    1708.5416   -2100.8014   -2100.8014    18706.608   -18706.608 
     170    1810.3199   -2099.9306   -2099.9306    18691.592   -18691.592 
     180     1805.675   -2098.8187   -2098.8187    17517.611   -17517.611 
     190    1827.5401   -2099.2194   -2099.2194    17130.547   -17130.547 
     200    1726.2196    -2093.025    -2093.025    16774.098   -16774.098 
Loop time of 0.218774 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     100    1726.2196    -2093.025    -2093.025    16774.098   -16774.098 
     110    1740.3774   -2092.6139   -2092.6139    15523.606   -15523.606 
     120    1781.5972   -2093.9535   -2093.9535    14428.677   -14428.677 
     130    1684.5193   -2086.1781   -2086.1781    14825.487   -14825.487 
     140    1613.5723   -2080.1384   -2080.1384    14868.993   -14868.993 
     150    1755.5164   -2087.9807   -2087.9807    13748.119   -13748.119 
     160    1738.7712   -2085.2666   -2085.2666    14802.112   -14802.112 
     170    1674.8255    -2079.507    -2079.507     15674.35    -15674.35 
     180    1760.9622    -2083.599    -2083.599    15769.066   -15769.066 
     190    1899.9806   -2091.1229   -2091.1229    16231.019   -16231.019 
     200    1814.7529   -2083.9976   -2083.9976    17122.298   -17122.298 
Loop time of 0.228664 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     200    1814.7529   -2083.9976   -2083.9976    17122.298   -17122.298 
     217    1814.7529   -2213.2613   -2213.2613    9069.1206   -9069.1206 
Loop time of 0.0372241 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     200    1814.7529    -2083.245    -2083.245    15201.593   -15201.593 
     210    1801.6419   -2081.0472   -2081.0472    15342.659   -15342.659 
     220    1881.8236   -2085.0669   -2085.0669    14755.087   -14755.087 
     230    1866.0873   -2082.8539   -2082.8539    13894.752   -13894.752 
     240    1792.3297     -2076.96     -2076.96    13354.538   -13354.538 
     250    1787.3004    -2075.652    -2075.652    13316.541   -13316.541 
     260     1830.871   -2077.5427   -2077.5427    12617.353   -12617.353 
     270    1791.7089    -2074.006    -2074.006    13195.786   -13195.786 
     280    1849.0237   -2076.8667   -2076.8667     13418.75    -13418.75 
     290    1929.6949   -2081.3067   -2081.3067    14728.325   -14728.325 
     300    1879.9418   -2077.2916   -2077.2916    16541.913   -16541.913 
Loop time of 0.22818 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     300    1879.9418   -2077.2916   -2077.2916    16541.913   -16541.913 
     317    1879.9418   -2213.2283   -2213.2283     9516.969    -9516.969 
Loop time of 0.044373 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1879.9418   -2077.2916   -2077.2916    16541.913   -16541.913 
     310    1838.8029   -2078.0409   -2078.0409    14753.009   -14753.009 
     320    1789.8725   -2076.7713   -2076.7713     15560.98    -15560.98 
     330    1950.1614   -2086.0999   -2086.0999    13361.512   -13361.512 
     340    1759.3354   -2082.9137   -2082.9137     12750.26    -12750.26 
     350    1857.8525   -2086.2264   -2086.2264    13541.869   -13541.869 
     360    1873.6249   -2090.6161   -2090.6161    12790.402   -12790.402 
     370    1704.2028   -2083.8532   -2083.8532    12022.063   -12022.063 
     380    1824.0288   -2084.9296   -2084.9296    13078.149   -13078.149 
     390    1823.8695   -2086.0185   -2086.0185    12394.039   -12394.039 
     400    1826.7938   -2087.3212   -2087.3212    11456.443   -11456.443 
Loop time of 0.228451 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     300    1826.7938   -2087.3212   -2087.3212    11456.443   -11456.443 
     310    1790.3054   -2084.4713   -2084.4713    11190.448   -11190.448 
     320     1732.854   -2080.2375   -2080.2375    11020.269   -11020.269 
     330    1679.9775   -2076.2292   -2076.2292      10476.6     -10476.6 
     340     1706.236   -2077.3108   -2077.3108    10973.286   -10973.286 
     350    1798.7321   -2082.6213   -2082.6213    12099.734   -12099.734 
     360    1827.8354   -2083.7164   -2083.7164    12269.553   -12269.553 
     370    1803.5781   -2081.3205   -2081.3205    11882.622   -11882.622 
     380    1831.5584   -2082.4022   -2082.4022    11868.591   -11868.591 
     390    1865.1115   -2083.8776   -2083.8776    12451.163   -12451.163 
     400    1885.8707   -2084.5972   -2084.5972    12777.133   -12777.133 
Loop time of 0.22865 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     400    1885.8707   -2084.5972   -2084.5972    12777.133   -12777.133 
     421    1885.8707   -2213.3072   -2213.3072    9565.3643   -9565.3643 
Loop time of 0.058778 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     400    1885.8707   -2084.5972   -2084.5972    12777.133   -12777.133 
     410    1840.8997   -2081.0851   -2081.0851    13049.359   -13049.359 
     420    1860.5306   -2081.9195   -2081.9195    12866.668   -12866.668 
     430    1842.0725   -2080.3072   -2080.3072    11967.296   -11967.296 
     440    1778.5284   -2075.7716   -2075.7716    11672.911   -11672.911 
     450     1792.767   -2076.3662   -2076.3662    11362.562   -11362.562 
     460     1812.368   -2077.2861   -2077.2861    11982.449   -11982.449 
     470    1805.4534   -2076.4744   -2076.4744    11355.668   -11355.668 
     480    1771.7109   -2073.8789   -2073.8789    11574.724   -11574.724 
     490    1895.5684   -2081.6811   -2081.6811    10875.512   -10875.512 
     500    1863.4356   -2079.2626   -2079.2626    12022.062   -12022.062 
Loop time of 0.228616 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     500    1863.4356   -2079.2626   -2079.2626    12022.062   -12022.062 
     519    1863.4356   -2213.2964   -2213.2964    9413.3063   -9413.3063 
Loop time of 0.051645 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     500    1863.4356   -2079.2626   -2079.2626    12022.062   -12022.062 
     510    1811.0452   -2075.5953   -2075.5953    12654.915   -12654.915 
     520    1939.3016   -2083.9091   -2083.9091    12699.136   -12699.136 
     530    1865.6263   -2079.0274   -2079.0274    13205.704   -13205.704 
     540    1840.8195   -2077.4842   -2077.4842    13607.888   -13607.888 
     550     1910.185   -2082.2276   -2082.2276    13164.337   -13164.337 
     560    1897.5018   -2081.7046   -2081.7046    12541.871   -12541.871 
     570    1805.2364   -2076.0408   -2076.0408    12518.288   -12518.288 
     580    1820.8895   -2077.5197   -2077.5197     12510.55    -12510.55 
     590    1880.7209   -2081.9748   -2081.9748    11279.988   -11279.988 
     600    1774.2632   -2075.5235   -2075.5235    10905.347   -10905.347 
Loop time of 0.229592 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     600    1774.2632   -2075.5235   -2075.5235    10905.347   -10905.347 
     621    1774.2632   -2213.3211   -2213.3211    8802.4378   -8802.4378 
Loop time of 0.0593848 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     600    1774.2632   -2075.5235   -2075.5235    10905.347   -10905.347 
     610    1776.4519   -2076.2072   -2076.2072    11432.057   -11432.057 
     620    1866.4889   -2082.7151   -2082.7151    11939.587   -11939.587 
     630    1757.9348    -2076.135    -2076.135    12794.432   -12794.432 
     640    1821.0434   -2080.8738   -2080.8738    12398.818   -12398.818 
     650    1878.4228   -2085.2725   -2085.2725    13017.551   -13017.551 
     660    1874.4782   -2085.7432   -2085.7432    13297.304   -13297.304 
     670    1796.8744   -2081.4171   -2081.4171    12112.746   -12112.746 
     680    1789.2824   -2081.7003   -2081.7003    11627.391   -11627.391 
     690    1769.7646   -2081.1645   -2081.1645      12468.2     -12468.2 
     700    1781.4831   -2082.6368   -2082.6368    12878.838   -12878.838 
Loop time of 0.227894 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     700    1781.4831   -2082.6368   -2082.6368    12878.838   -12878.838 
     720    1781.4831    -2213.249    -2213.249    8849.8358   -8849.8358 
Loop time of 0.0444601 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     700    1781.4831   -2088.3939   -2088.3939    12218.534   -12218.534 
     710    1724.4898   -2085.2684   -2085.2684    11903.569   -11903.569 
     720    1764.7152   -2088.4829   -2088.4829      11526.3     -11526.3 
     730    1724.9813   -2086.3524   -2086.3524    12129.067   -12129.067 
     740    1711.2186   -2085.8354   -2085.8354    12875.329   -12875.329 
     750    1774.7765    -2090.326    -2090.326    12385.579   -12385.579 
     760     1787.964   -2091.4692   -2091.4692    11889.535   -11889.535 
     770    1711.6992   -2086.6713   -2086.6713    12283.555   -12283.555 
     780    1717.7443   -2087.2139   -2087.2139    11537.044   -11537.044 
     790    1683.3367   -2084.9743   -2084.9743    10800.126   -10800.126 
     800    1631.6415   -2081.4408   -2081.4408    10616.296   -10616.296 
Loop time of 0.228734 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     800    1631.6415   -2081.4408   -2081.4408    10616.296   -10616.296 
     819    1631.6415   -2213.3087   -2213.3087    7818.8075   -7818.8075 
Loop time of 0.048811 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1631.6415   -2081.4408   -2081.4408    10616.296   -10616.296 
     810     1790.007   -2081.8313   -2081.8313    13202.119   -13202.119 
     820     1849.219   -2084.8387   -2084.8387    12576.218   -12576.218 
     830    1792.8687   -2084.1604   -2084.1604    11392.768   -11392.768 
     840    1731.9467   -2079.4445   -2079.4445    12892.679   -12892.679 
     850    1785.6213   -2078.2286   -2078.2286    13776.917   -13776.917 
     860    1831.1149   -2080.0094   -2080.0094     12904.24    -12904.24 
     870      1819.41   -2081.0253   -2081.0253    12547.946   -12547.946 
     880    1758.8325   -2078.0286   -2078.0286    12618.106   -12618.106 
     890    1763.5444   -2075.2871   -2075.2871    13398.793   -13398.793 
     900    1808.5838   -2075.4917   -2075.4917    13281.327   -13281.327 
Loop time of 0.228458 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     800    1808.5838   -2075.4917   -2075.4917    13281.327   -13281.327 
     810    1851.8312   -2077.9782   -2077.9782     12015.32    -12015.32 
     820    1808.4808   -2074.7871   -2074.7871    11857.883   -11857.883 
     830    1828.2295   -2075.7871   -2075.7871     11715.86    -11715.86 
     840    1836.1989     -2076.03     -2076.03    12095.951   -12095.951 
     850    1806.7992   -2073.8356   -2073.8356    12485.462   -12485.462 
     860    1889.8731   -2079.0926   -2079.0926    12485.696   -12485.696 
     870    1879.6457   -2078.2828   -2078.2828    13039.623   -13039.623 
     880    1832.0939   -2075.1105   -2075.1105      12938.4     -12938.4 
     890    1875.4331   -2078.0004   -2078.0004    12216.702   -12216.702 
     900    1914.4276   -2080.7098   -2080.7098    12144.748   -12144.748 
Loop time of 0.230588 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
     900    1914.4276   -2080.7098   -2080.7098    12144.748   -12144.748 
     919    1914.4276   -2213.3188   -2213.3188     9764.087    -9764.087 
Loop time of 0.0494659 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
     900    1914.4276   -2081.8053   -2081.8053    13963.686   -13963.686 
     910     1810.633   -2075.2099   -2075.2099    14043.827   -14043.827 
     920    1839.0572   -2077.3907   -2077.3907    13195.428   -13195.428 
     930    1875.3856   -2080.1678   -2080.1678    12550.917   -12550.917 
     940    1774.6978   -2073.9954   -2073.9954    12878.164   -12878.164 
     950    1739.4586   -2072.1025   -2072.1025    12381.741   -12381.741 
     960    1860.7393   -2080.5553   -2080.5553    11340.855   -11340.855 
     970    1675.5209   -2068.7733   -2068.7733    12264.795   -12264.795 
     980    1794.0159   -2076.9546   -2076.9546    12079.272   -12079.272 
     990    1965.1199    -2088.653    -2088.653    12866.959   -12866.959 
    1000    1860.4796   -2082.3648   -2082.3648    14940.447   -14940.447 
Loop time of 0.230387 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1000    1860.4796   -2082.3648   -2082.3648    14940.447   -14940.447 
    1016    1860.4796   -2213.2478   -2213.2478    9385.9786   -9385.9786 
Loop time of 0.04182 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1860.4796   -2082.3648   -2082.3648    14940.447   -14940.447 
    1010    1725.5676   -2081.2141   -2081.2141    12659.195   -12659.195 
    1020    1776.6517   -2080.2782   -2080.2782    14283.292   -14283.292 
    1030    1892.8575    -2087.068    -2087.068    14207.132   -14207.132 
    1040    1779.8487   -2086.4423   -2086.4423    13177.279   -13177.279 
    1050    1827.1799   -2088.9648   -2088.9648    12860.512   -12860.512 
    1060    1788.3529   -2088.9653   -2088.9653    12121.719   -12121.719 
    1070    1710.9667   -2083.8206   -2083.8206    12445.746   -12445.746 
    1080     1828.553    -2086.433    -2086.433    12715.209   -12715.209 
    1090    1823.9802   -2088.7607   -2088.7607    12059.344   -12059.344 
    1100    1792.7229   -2089.0486   -2089.0486    11500.622   -11500.622 
Loop time of 0.225763 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1000    1792.7229   -2089.0486   -2089.0486    11500.622   -11500.622 
    1010    1699.0134   -2083.5757   -2083.5757    11300.601   -11300.601 
    1020    1628.0232    -2079.447    -2079.447    11165.976   -11165.976 
    1030    1649.3552   -2081.1852   -2081.1852    11327.923   -11327.923 
    1040    1780.5559    -2090.032    -2090.032    11432.453   -11432.453 
    1050    1757.6796   -2088.6549   -2088.6549    11052.281   -11052.281 
    1060    1707.3484   -2085.4178   -2085.4178    11557.124   -11557.124 
    1070    1740.6914   -2087.5927   -2087.5927    12294.274   -12294.274 
    1080    1770.6598   -2089.4669   -2089.4669     12907.34    -12907.34 
    1090      1742.39   -2087.4355   -2087.4355    13144.749   -13144.749 
    1100    1806.4889   -2091.4432   -2091.4432    12589.891   -12589.891 
Loop time of 0.229148 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1100    1806.4889   -2091.4432   -2091.4432    12589.891   -12589.891 
    1116    1806.4889   -2213.2741   -2213.2741    9022.1362   -9022.1362 
Loop time of 0.042588 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1100    1806.4889   -2091.4432   -2091.4432    12589.891   -12589.891 
    1110    1759.3742   -2088.0631   -2088.0631     12373.16    -12373.16 
    1120    1741.0508   -2086.5288   -2086.5288    11902.565   -11902.565 
    1130    1752.2435   -2086.8177   -2086.8177    11844.496   -11844.496 
    1140    1786.7182   -2088.5202   -2088.5202    11401.503   -11401.503 
    1150    1760.1379   -2086.0667   -2086.0667    11634.293   -11634.293 
    1160     1737.621   -2083.7432   -2083.7432    12261.472   -12261.472 
    1170    1706.1721   -2080.6152   -2080.6152    11900.384   -11900.384 
    1180    1692.9524   -2078.4392   -2078.4392    11857.894   -11857.894 
    1190    1845.4734   -2086.9009   -2086.9009    12368.868   -12368.868 
    1200    1931.9798   -2090.8563   -2090.8563    13231.297   -13231.297 
Loop time of 0.227931 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1200    1931.9798   -2090.8563   -2090.8563    13231.297   -13231.297 
    1217    1931.9798   -2213.2743   -2213.2743    9876.9115   -9876.9115 
Loop time of 0.0442169 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1200    1931.9798   -2090.8563   -2090.8563    13231.297   -13231.297 
    1210    1844.6662   -2083.5459   -2083.5459    13676.012   -13676.012 
    1220    1823.5246   -2080.8506   -2080.8506    13754.811   -13754.811 
    1230    1855.1817   -2081.8069   -2081.8069     13072.56    -13072.56 
    1240    1817.3161   -2078.3873   -2078.3873    13440.344   -13440.344 
    1250    1846.7917    -2079.601    -2079.601    13176.331   -13176.331 
    1260    1879.5517   -2081.1956   -2081.1956    12521.935   -12521.935 
    1270    1856.8093   -2079.3203   -2079.3203    12606.391   -12606.391 
    1280    1802.8957   -2075.5089   -2075.5089    13433.639   -13433.639 
    1290    1858.5815   -2079.0007   -2079.0007     11938.06    -11938.06 
    1300    1855.8203   -2078.7061   -2078.7061    11790.601   -11790.601 
Loop time of 0.230682 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1300    1855.8203   -2078.7061   -2078.7061    11790.601   -11790.601 
    1320    1855.8203     -2213.31     -2213.31    9361.0005   -9361.0005 
Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1300    1855.8203   -2078.7061   -2078.7061    11790.601   -11790.601 
    1310    1874.9965   -2079.9692   -2079.9692    11644.669   -11644.669 
    1320    1769.8025   -2073.0867   -2073.0867     11913.24    -11913.24 
    1330    1767.7322   -2072.9816   -2072.9816    11519.778   -11519.778 
    1340    1877.3892   -2080.2309   -2080.2309    11401.149   -11401.149 
    1350    1832.5468   -2077.3496   -2077.3496    11388.096   -11388.096 
    1360    1824.2863   -2076.9333   -2076.9333    13175.108   -13175.108 
    1370     1878.976   -2080.7152   -2080.7152    13742.012   -13742.012 
    1380    1853.0704   -2079.2587   -2079.2587    13419.479   -13419.479 
    1390    1879.4579   -2081.3358   -2081.3358    13342.696   -13342.696 
    1400    1900.1245   -2083.1407   -2083.1407    13418.759   -13418.759 
Loop time of 0.228864 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1400    1900.1245   -2083.1407   -2083.1407    13418.759   -13418.759 
    1418    1900.1245   -2213.3012   -2213.3012    9665.7068   -9665.7068 
Loop time of 0.0449259 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1400    1900.1245   -2083.1407   -2083.1407    13418.759   -13418.759 
    1410    1901.6666   -2083.8299   -2083.8299    13518.235   -13518.235 
    1420    1818.6697   -2079.0462   -2079.0462    13733.805   -13733.805 
    1430    1760.3629   -2075.8907   -2075.8907    13140.244   -13140.244 
    1440    1797.4632    -2078.982    -2078.982    11102.802   -11102.802 
    1450     1787.354   -2078.9476   -2078.9476    11338.448   -11338.448 
    1460    1762.8326    -2077.925    -2077.925    11770.958   -11770.958 
    1470      1798.49   -2080.8371   -2080.8371    11559.353   -11559.353 
    1480    1811.1557   -2082.2118   -2082.2118    13113.303   -13113.303 
    1490     1874.659    -2086.985    -2086.985    13079.855   -13079.855 
    1500     1882.075   -2088.1491   -2088.1491    13822.082   -13822.082 
Loop time of 0.230282 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1500     1882.075   -2088.1491   -2088.1491    13822.082   -13822.082 
    1519     1882.075   -2213.3023   -2213.3023    9541.1899   -9541.1899 
Loop time of 0.0428538 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1500     1882.075   -2088.1491   -2088.1491    13822.082   -13822.082 
    1510    1847.5745   -2086.6473   -2086.6473    13865.395   -13865.395 
    1520    1776.4045   -2082.7466   -2082.7466    12604.819   -12604.819 
    1530    1744.8455   -2081.3864   -2081.3864    11823.185   -11823.185 
    1540      1769.32   -2083.6389   -2083.6389    10753.254   -10753.254 
    1550    1767.1256   -2084.0617   -2084.0617    10187.637   -10187.637 
    1560    1736.4738   -2082.5362   -2082.5362    11049.891   -11049.891 
    1570    1700.4926   -2080.5399   -2080.5399    12042.247   -12042.247 
    1580    1696.0678   -2080.4908   -2080.4908    11552.055   -11552.055 
    1590    1720.0071   -2082.1654   -2082.1654    11110.307   -11110.307 
    1600     1810.361   -2088.1464   -2088.1464    11402.751   -11402.751 
Loop time of 0.229181 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1600     1810.361   -2088.1464   -2088.1464    11402.751   -11402.751 
    1617     1810.361   -2213.2909   -2213.2909    9047.1326   -9047.1326 
Loop time of 0.0454371 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600     1810.361   -2088.1464   -2088.1464    11402.751   -11402.751 
    1610    1738.2296   -2084.0656   -2084.0656    11367.025   -11367.025 
    1620    1732.2548    -2079.551    -2079.551    11352.482   -11352.482 
    1630    1823.6067   -2081.0447   -2081.0447    11759.019   -11759.019 
    1640    1747.0418   -2077.4773   -2077.4773    11967.929   -11967.929 
    1650    1811.7099   -2078.1627   -2078.1627    11353.138   -11353.138 
    1660    1706.9977   -2071.9188   -2071.9188    10638.169   -10638.169 
    1670    1829.7223   -2073.7338   -2073.7338    11869.478   -11869.478 
    1680    1811.4357   -2074.3495   -2074.3495    12307.737   -12307.737 
    1690    1714.1408   -2068.5122   -2068.5122    13422.716   -13422.716 
    1700    1889.8094   -2074.2435   -2074.2435    13671.805   -13671.805 
Loop time of 0.226494 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1600    1889.8094   -2074.2435   -2074.2435    13671.805   -13671.805 
    1610    1960.8575    -2078.866    -2078.866    12934.864   -12934.864 
    1620    1923.6166     -2076.54     -2076.54    14112.707   -14112.707 
    1630    1944.7555   -2078.2457   -2078.2457    13865.325   -13865.325 
    1640    1902.2989   -2075.9002   -2075.9002    13297.512   -13297.512 
    1650    1849.5907   -2072.9273   -2072.9273    13933.385   -13933.385 
    1660     1926.326   -2078.5135   -2078.5135    13981.854   -13981.854 
    1670    1920.9614   -2078.7358   -2078.7358    13767.146   -13767.146 
    1680    1850.6527   -2074.6766   -2074.6766    13812.372   -13812.372 
    1690    1863.9535   -2076.0517   -2076.0517    12782.004   -12782.004 
    1700    1893.9231   -2078.4898   -2078.4898    12720.592   -12720.592 
Loop time of 0.228946 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1700    1893.9231   -2078.4898   -2078.4898    12720.592   -12720.592 
    1716    1893.9231   -2213.2837   -2213.2837    9620.0072   -9620.0072 
Loop time of 0.0387161 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1700    1893.9231   -2078.4898   -2078.4898    12720.592   -12720.592 
    1710    1875.7299   -2077.7377   -2077.7377    13345.116   -13345.116 
    1720    1898.0515   -2079.6613   -2079.6613    14132.452   -14132.452 
    1730    1882.8777    -2079.146    -2079.146    13699.059   -13699.059 
    1740    1816.9287   -2075.2717   -2075.2717    13073.965   -13073.965 
    1750    1862.4091   -2078.7296   -2078.7296    12789.163   -12789.163 
    1760    1893.0397   -2081.2522   -2081.2522    13312.699   -13312.699 
    1770    1834.7444   -2077.9575   -2077.9575    14033.233   -14033.233 
    1780    1864.6391   -2080.5104   -2080.5104    13228.094   -13228.094 
    1790    1854.6185   -2080.4852   -2080.4852     12156.34    -12156.34 
    1800    1783.2906   -2076.4283   -2076.4283    12334.453   -12334.453 
Loop time of 0.228757 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1800    1783.2906   -2076.4283   -2076.4283    12334.453   -12334.453 
    1817    1783.2906   -2213.2924   -2213.2924     8858.239    -8858.239 
Loop time of 0.0428009 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1800    1783.2906   -2076.1141   -2076.1141     12468.46    -12468.46 
    1810    1845.4581   -2080.8627   -2080.8627     12506.58    -12506.58 
    1820    1801.3296   -2078.6098   -2078.6098    13055.572   -13055.572 
    1830    1777.9523   -2077.7188   -2077.7188    12729.867   -12729.867 
    1840     1758.541   -2077.0154   -2077.0154    12518.443   -12518.443 
    1850    1828.6136   -2082.1861   -2082.1861    11837.329   -11837.329 
    1860    1826.6839   -2082.6205   -2082.6205    12848.747   -12848.747 
    1870    1848.9771   -2084.6985   -2084.6985    14273.245   -14273.245 
    1880    1859.0854    -2086.037    -2086.037     13956.23    -13956.23 
    1890    1826.3509   -2084.6002   -2084.6002    13737.356   -13737.356 
    1900    1856.0966   -2087.3351   -2087.3351    13759.117   -13759.117 
Loop time of 0.228033 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    1900    1856.0966   -2087.3351   -2087.3351    13759.117   -13759.117 
    1921    1856.0966   -2213.3256   -2213.3256    9364.6843   -9364.6843 
Loop time of 0.0563731 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1856.0966   -2087.3351   -2087.3351    13759.117   -13759.117 
    1910    1732.1651   -2081.2025   -2081.2025    13648.771   -13648.771 
    1920    1791.3554   -2081.3056   -2081.3056    13652.014   -13652.014 
    1930    1824.4855   -2083.5698   -2083.5698    13761.469   -13761.469 
    1940    1789.0389   -2083.4838   -2083.4838     12938.14    -12938.14 
    1950    1754.5722    -2081.062    -2081.062    13678.133   -13678.133 
    1960    1790.0373   -2080.9357   -2080.9357    13972.404   -13972.404 
    1970    1815.9084   -2082.4892   -2082.4892    13423.516   -13423.516 
    1980    1741.0456    -2079.056    -2079.056    13024.446   -13024.446 
    1990    1845.2042   -2082.4853   -2082.4853    12369.149   -12369.149 
    2000    1726.2212   -2078.0219   -2078.0219    12670.669   -12670.669 
Loop time of 0.228263 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    1900    1726.2212   -2078.0219   -2078.0219    12670.669   -12670.669 
    1910     1859.235   -2087.1634   -2087.1634    12382.624   -12382.624 
    1920    1859.3456   -2087.6091   -2087.6091    12482.545   -12482.545 
    1930    1748.0548   -2080.7392   -2080.7392    13217.457   -13217.457 
    1940    1876.5822   -2089.6972   -2089.6972    12827.369   -12827.369 
    1950    1858.9549   -2089.1237   -2089.1237    12267.563   -12267.563 
    1960    1661.6597   -2076.6976   -2076.6976    13069.247   -13069.247 
    1970    1739.6756   -2082.3166   -2082.3166    13000.655   -13000.655 
    1980    1831.8527   -2088.8393   -2088.8393    11823.386   -11823.386 
    1990     1661.818   -2078.0492   -2078.0492    12159.308   -12159.308 
    2000    1700.7919    -2080.912    -2080.912    11889.457   -11889.457 
Loop time of 0.230409 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2000    1700.7919    -2080.912    -2080.912    11889.457   -11889.457 
    2019    1700.7919   -2213.3012   -2213.3012    8294.8879   -8294.8879 
Loop time of 0.0511601 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2000    1700.7919    -2080.912    -2080.912    11889.457   -11889.457 
    2010    1861.3608   -2091.7401   -2091.7401    11627.567   -11627.567 
    2020    1723.5921   -2082.9109   -2082.9109    11679.426   -11679.426 
    2030     1715.155   -2082.5582   -2082.5582    12295.003   -12295.003 
    2040    1850.4844   -2091.6449   -2091.6449    12563.959   -12563.959 
    2050      1761.29   -2085.9529   -2085.9529     13011.92    -13011.92 
    2060    1706.9101    -2082.541    -2082.541    13421.673   -13421.673 
    2070    1819.5707   -2090.0959   -2090.0959    12744.935   -12744.935 
    2080     1798.901   -2088.8739   -2088.8739    12477.746   -12477.746 
    2090    1722.8968   -2084.0198   -2084.0198    12266.395   -12266.395 
    2100    1780.5329   -2087.9446   -2087.9446    12351.983   -12351.983 
Loop time of 0.228013 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press 
    2100    1780.5329   -2087.9446   -2087.9446    12351.983   -12351.983 
    2118    1780.5329   -2213.3048   -2213.3048    8843.7542   -8843.7542 
Loop time of 0.0483091 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press 
    2100    1780.5329   -2081.5748   -2081.5748    11485.708   -11485.708 
Loop time of 7.17718 on 1 procs for 18 steps with 511 atoms

PRD stats:
  Dephase  time (%) = 1.3562 (18.896)
  Dynamics time (%) = 4.58155 (63.835)
  Quench   time (%) = 0.945275 (13.1706)
  Other    time (%) = 0.0760477 (1.05958)

Nlocal:    511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 98
Dangerous builds = 0
